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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at HF/cc-pCVDZ
Scale factor How many Source
Molecules Vibrations
0.916 ± 0.028 44 141 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
LiH Lithium Hydride 1 Σ 1408 1405 0.998 1 1
Li2 Lithium diatomic 1 Σg 337 351 1.044 2 2
Na2 Sodium diatomic 1 Σg 156 159 1.022 3 3
BeH beryllium monohydride 1 Σ 2105 2061 0.979 4 4
C2 Carbon diatomic 1 Σg 1911 1855 0.971 5 5
SiH Silylidyne 1 Σ 2111 2043 0.968 6 6
CN Cyano radical 1 Σ 1991 2069 1.039 7 7
N2 Nitrogen diatomic 1 Σg 2754 2359 0.856 8 8
P2 Phosphorus diatomic 1 Σg 914 781 0.854 9 9
OH Hydroxyl radical 1 Σ 4010 3738 0.932 10 10
MgO magnesium oxide 1 Σ 754 785 1.042 11 11
SiO Silicon monoxide 1 Σ 1345 1242 0.923 12 12
S2 Sulfur diatomic 1 Σg 813 726 0.892 13 13
HF Hydrogen fluoride 1 Σ 4441 4138 0.932 14 14
LiF lithium fluoride 1 Σ 981 911 0.929 15 15
NF nitrogen fluoride 1 Σ 1245 1141 0.917 16 16
NaF sodium fluoride 1 Σ 594 536 0.901 17 17
AlF Aluminum monofluoride 1 Σ 806 802 0.995 18 18
HCl Hydrogen chloride 1 Σ 3151 2991 0.949 19 19
LiCl lithium chloride 1 Σ 625 643 1.029 20 20
ClF Chlorine monofluoride 1 Σ 880 783 0.890 21 21
NaCl Sodium Chloride 1 Σ 359 365 1.017 22 22
BeH2 beryllium dihydride 2 Σu 2282 2159 0.946 23 23
    3 Πu 753 698 0.927 23 24
MgH2 magnesium dihydride 2 Σu 1648 1572 0.954 24 25
    3 Πu 466 440 0.943 24 26
N2O Nitrous oxide 1 Σ 2630 2282 0.868 25 27
    2 Σ 1409 1298 0.922 25 28
    3 Π 703 596 0.848 25 29
H2S Hydrogen sulfide 1 A1 2860 2615 0.914 26 30
    2 A1 1308 1183 0.904 26 31
    3 B2 2873 2626 0.914 26 32
CS2 Carbon disulfide 1 Σg 723 658 0.911 27 33
    2 Σu 1584 1535 0.969 27 34
    3 Πu 451 397 0.879 27 35
CF2 Difluoromethylene 1 A1 1366 1225 0.897 28 36
    2 A1 732 667 0.911 28 37
    3 B2 1276 1114 0.874 28 38
FNO Nitrosyl fluoride 1 A' 2137 1844 0.863 29 39
    2 A' 936 766 0.819 29 40
    3 A' 682 520 0.763 29 41
HOCl hypochlorous acid 1 A' 4110 3609 0.878 30 42
    2 A' 1367 1239 0.906 30 43
    3 A' 833 724 0.869 30 44
BH3 boron trihydride 2 A2" 1212 1148 0.947 31 45
    3 E' 2769 2602 0.940 31 46
    4 E' 1276 1197 0.938 31 47
AlH3 aluminum trihydride 1 A1' 1980 1900 0.960 32 48
    2 A2" 758 698 0.921 32 49
    3 E' 1970 1883 0.956 32 50
    4 E' 846 783 0.926 32 51
PH3 Phosphine 1 A1 2533 2323 0.917 33 52
    2 A1 1102 992 0.900 33 53
    3 E 2533 2328 0.919 33 54
    4 E 1228 1118 0.911 33 55
H2CS Thioformaldehyde 1 A1 3254 2971 0.913 34 56
    2 A1 1608 1456 0.905 34 57
    3 A1 1178 1059 0.899 34 58
    4 B1 1147 990 0.864 34 59
    5 B2 3352 3025 0.902 34 60
    6 B2 1070 991 0.927 34 61
H2S2 Disulfane 1 A 2841 2556 0.900 35 62
    2 A 971 882 0.908 35 63
    3 A 552 515 0.932 35 64
    4 A 441 417 0.947 35 65
    5 B 2842 2559 0.900 35 66
    6 B 977 878 0.899 35 67
BF3 Borane, trifluoro- 1 A1' 916 888 0.970 36 68
    2 A2" 747 691 0.924 36 69
    3 E' 1534 1449 0.944 36 70
    4 E' 507 480 0.947 36 71
AlF3 Aluminum trifluoride 1 A1' 703 690 0.982 37 72
    2 A2" 304 297 0.978 37 73
    3 E' 982 935 0.952 37 74
    4 E' 248 263 1.061 37 75
SiH4 Silane 1 A1 2319 2187 0.943 38 76
    2 E 1040 975 0.938 38 77
    3 T2 2309 2191 0.949 38 78
    4 T2 1000 914 0.914 38 79
CH3Cl Methyl chloride 1 A1 3215 2966 0.923 39 80
    2 A1 1503 1355 0.901 39 81
    3 A1 772 732 0.948 39 82
    4 E 3312 3042 0.918 39 83
    5 E 1603 1455 0.908 39 84
    6 E 1116 1015 0.910 39 85
C2H4 Ethylene 1 Ag 3310 3026 0.914 40 86
    2 Ag 1830 1623 0.887 40 87
    3 Ag 1468 1342 0.914 40 88
    4 Au 1137 1023 0.900 40 89
    5 B1u 3284 2989 0.910 40 90
    6 B1u 1567 1444 0.921 40 91
    7 B2g 1083 940 0.868 40 92
    8 B2u 3398 3105 0.914 40 93
    9 B2u 887 826 0.932 40 94
    10 B3g 3371 3086 0.915 40 95
    11 B3g 1330 1217 0.915 40 96
    12 B3u 1074 949 0.884 40 97
CH2CCH2 allene 1 A1 3298 3015 0.914 41 98
    2 A1 1592 1443 0.906 41 99
    3 A1 1180 1073 0.909 41 100
    4 B1 937 865 0.924 41 101
    5 B2 3296 3007 0.912 41 102
    6 B2 2201 1957 0.889 41 103
    7 B2 1525 1398 0.917 41 104
    8 E 3389 3086 0.911 41 105
    9 E 1099 999 0.909 41 106
    10 E 980 841 0.858 41 107
    11 E 406 355 0.874 41 108
C2H4O Ethylene oxide 1 A1 3270 3006 0.919 42 109
    2 A1 1666 1467 0.880 42 110
    3 A1 1415 1267 0.896 42 111
    4 A1 1282 1146 0.894 42 112
    5 A1 979 857 0.876 42 113
    6 A2 3348 3063 0.915 42 114
    7 A2 1264 1050 0.831 42 115
    8 A2 1134 1020 0.899 42 116
    9 B1 3365 3065 0.911 42 117
    10 B1 1270 1146 0.902 42 118
    11 B1 874 797 0.912 42 119
    12 B2 3255 3006 0.924 42 120
    13 B2 1606 1459 0.908 42 121
    14 B2 1269 1159 0.913 42 122
    15 B2 961 824 0.857 42 123
C2H6 Ethane 1 A1g 3177 2954 0.930 43 124
    2 A1g 1541 1388 0.901 43 125
    3 A1g 1060 995 0.938 43 126
    4 A1u 339 289 0.852 43 127
    5 A2u 3167 2896 0.915 43 128
    6 A2u 1503 1379 0.918 43 129
    7 Eg 3230 2969 0.919 43 130
    8 Eg 1597 1468 0.919 43 131
    9 Eg 1314 1190 0.906 43 132
    10 Eu 3255 2985 0.917 43 133
    11 Eu 1600 1469 0.918 43 134
    12 Eu 878 822 0.936 43 135

How do we calculate the scaling factor? 2015 08 03 12:34

Histogram of vibrational frequency ratios

Ratios greater than 1.35 are in the 1.35 bin. Ratios less than 0.7 are in the 0.7 bin.

40 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 70 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1
0.70 0.75 0.80 0.85 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 1.35
Ratio of experimental frequency to calculated frequency